Binding information for 3ipq_ligand_6_1254.mol2(FDBF00634)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3ipq_ligand_6_1254.mol2 | 3ipq | 1 | -5.55 | C(CO)C[NH+](C)C | 7 |
Structure and binding mode of 3ipq_ligand_6_1254.mol2(FDBF00634)
Important binding residues for 3ipq_ligand_6_1254.mol2(FDBF00634)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3ipq | PHE257 | -1.61 | -2.85 | -4.46 | 2.94 | -1.51 |
| 3ipq | THR258 | -0.30 | -0.33 | -0.63 | 0.23 | -0.40 |
| 3ipq | LEU260 | -1.26 | 2.20 | 0.94 | -1.30 | -0.36 |
| 3ipq | ALA261 | -1.01 | 1.10 | 0.09 | -1.53 | -1.44 |
| 3ipq | MET298 | -0.44 | 1.09 | 0.65 | -0.96 | -0.31 |
| 3ipq | PHE315 | -1.55 | 0.23 | -1.32 | 0.04 | -1.28 |
| 3ipq | PHE326 | -0.67 | 0.40 | -0.27 | -0.26 | -0.53 |
| 3ipq | LEU331 | -0.31 | 1.01 | 0.7 | -1.01 | -0.31 |
